N-({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinylmethyl)glycine | C10H15N2O7P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MMEJ
FormulaC10H15N2O7P
IUPAC InChI Key
JYIFMPGNFCWBFO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H16N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,7,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
IUPAC Name
Common NameN-({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinylmethyl)glycine
Canonical SMILES (Daylight)
OC(=O)CNCC1=C(O)C(=[N]=C[C@@H]1COP(=O)(O)O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID32996
ChemSpider ID392809
PDB hetId PLG
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:22:18 (hh:mm:ss)

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